v0.6.2

What's Changed

• Reimplement from_ase_atoms_list with parallel Alchemi-based graph construction by @zdcao121 in #154
• Fix enable/disable stress in finetune.py by @vsimkus in #155
• Bump nvalchemiops==0.3.0 by @vsimkus in #157

New Contributors

• @zdcao121 made their first contribution in #154

Full Changelog: v0.6.1...v0.6.2

v0.6.1

What's Changed

• Enable stress for orb-v3-conservative-omol by @timduignan in #150
• Added dftd3_parameters.pt to the package by @vsimkus in #151

Full Changelog: v0.6.0...v0.6.1

0.6.0

What's Changed

• Use sensible defaults for charge and spin in readme by @benrhodes26 in #121
• Orbmol fixes clean by @timduignan in #122
• Use pypi instead of nvidia repo for cuml by @vsimkus in #129
• Highlight in MODELS.md that OrbMol models are for non-periodic systems only by @vsimkus in #126
• Enhanced finetune.py with custom loss weights and reference energies by @timduignan in #133
• More info in Error message ChargeSpinConditioner by @thomasloux in #141
• Make wandb optional in finetune.py script by @vsimkus in #140
• Alchemiops KNN+D3, TorchSim, Refactor by @vsimkus in #143
• Fix custom ref energies shape in finetune.py by @vsimkus in #146
• Remove StateDict as potential ModelInterface input torchsim. by @CompRhys in #147

New Contributors

• @thomasloux made their first contribution in #141
• @CompRhys made their first contribution in #147

Full Changelog: v0.5.5...v0.6.0

0.5.5

What's Changed

• Update NaCl examples to use orb-v3 and streamline dependencies by @timduignan in #106
• Fix conservative model loading for finetuning by @vsimkus in #112
• correct_read_me_docs: docs: Update README.md by @evansdoe in #100
• Add r_max as argument with default 6A. by @ameya98 in #115
• Fix aggregate nodes when last batch in a graph has no edges/nodes by @vsimkus in #119
• Omol models by @benrhodes26 in #120

New Contributors

• @evansdoe made their first contribution in #100
• @ameya98 made their first contribution in #115

Full Changelog: 0.5.4...v0.5.5

0.5.4

What's Changed

• Fix cuML OOM issue by @vsimkus in #93
• update publishing mechanism to not use poetry by @DeNeutoy in #94

Full Changelog: 0.5.3...0.5.4

0.5.3

What's Changed

• don't squash singleton dims in calc by @DeNeutoy in #89
• force fp64 in brute force edge construction by @DeNeutoy in #91

Full Changelog: v0.5.2...0.5.3

0.5.2

What's Changed

• add readme example for confidences by @DeNeutoy in #84
• fix missing model url by @DeNeutoy in #85
• Docker image by @benrhodes26 in #86

Full Changelog: v0.5.1...v0.5.2

0.5.1

What's Changed

• Update readme with paper links by @benrhodes26 in #77
• Pin dm-tree==0.1.8 due to MacOS compilation issues by @vsimkus in #78
• Featurization fixes and a speed benchmarking script by @benrhodes26 in #81

Full Changelog: v0.5.0...v0.5.1

0.5.0

April 2025: We have released the Orb-v3 set of potentials. These models improve substantially over Orb-v2, in particular:

Model compilation using PyTorch 2.6.0+, enabling faster inference while maintaining support for dynamic graph sizes
Wider architecture (1024 vs 512) with fewer layers (5 vs 15) compared to v2, resulting in 2-3x faster performance with similar parameter count
Two variants available: direct models and conservative models (forces/stress computed via backpropagation)
Trained on the larger, more diverse OMat24 dataset
Improved edge embeddings using Bessel-Spherical Harmonic outer products (8 Bessel bases, Lmax=3)
Enhanced stability through Huber loss and a ZBL pair repulsion term added to forces
Models available with both unlimited neighbors and 20-neighbor maximum configurations
New confidence head providing intrinsic uncertainty estimates for predictions

v0.4.2

What's Changed

• added jupyter notebook and examples for sagemaker by @Arthurhussey in #45
• update notebook by @Arthurhussey in #46
• Replace torch.cuda.amp.autocast -> torch.autocast by @BenedictIrwin in #43
• added eol announcement by @Arthurhussey in #47
• fixed marketplace product id by @Arthurhussey in #48
• fix: mark the return type as GraphRegressor instead of torch.nn.Module by @caic99 in #50
• Feature/md tutorial by @timduignan in #49
• Colab for MD by @timduignan in #51
• correct ordering of properties by @DeNeutoy in #55
• added azure model card and examples by @Arthurhussey in #56

New Contributors

• @BenedictIrwin made their first contribution in #43
• @caic99 made their first contribution in #50
• @timduignan made their first contribution in #49

Full Changelog: v0.4.1...v0.4.2